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CAS Number: 116505-60-3


CHEM : 2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

MOL FOR: C8 H15 N1 S2

MOL WT : 189.34

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.03

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 260.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00608 (Modified Grain method)

VP (Pa, 25 deg C) : 0.81 (Modified Grain method)

Subcooled liquid VP: 0.0153 mm Hg (25 deg C, Mod-Grain method)

: 2.04 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 9265

log Kow used: 2.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11793 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.14E-004 atm-m3/mole (4.19E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.635E-007 atm-m3/mole (1.657E-002 Pa-m3/mole)

VP: 0.00608 mm Hg (source: MPBPVP)

WS: 9.27E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.03 (KowWin est)

Log Kaw used: -1.771 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.801

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4521

Biowin2 (Non-Linear Model) : 0.1298

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5260 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2866 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1614

Biowin6 (MITI Non-Linear Model): 0.0317

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6396

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.04 Pa (0.0153 mm Hg)

Log Koa (Koawin est ): 3.801

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.47E-006

Octanol/air (Koa) model: 1.55E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.31E-005

Mackay model : 0.000118

Octanol/air (Koa) model: 1.24E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 387.9190 E-12 cm3/molecule-sec

Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.852 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.54E-005 (Junge-Pankow, Mackay avg)

1.24E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 512 L/kg (MCI method)

Log Koc: 2.709 (MCI method)

Koc : 96.07 L/kg (Kow method)

Log Koc: 1.983 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.008 (BCF = 10.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7163 days (HL = 0.1922 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.999 (BCF = 9.971)

Log BAF Arnot-Gobas method (upper trophic) = 0.999 (BAF = 9.971)

log Kow used: 2.03 (estimated)

Volatilization from Water:

Henry LC: 0.000414 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.35 hours

Half-Life from Model Lake : 151.9 hours (6.33 days)

Removal In Wastewater Treatment:

Total removal: 17.61 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.91 percent

Total to Air: 15.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0761 0.662 1000

Water 14.3 900 1000

Soil 85.2 1.8e+003 1000

Sediment 0.406 8.1e+003 0

Persistence Time: 721 hr

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